Butyl heptanoate
PubChem CID: 21596
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| Compound Synonyms | BUTYL HEPTANOATE, 5454-28-4, Butyl heptoate, Heptanoic acid, butyl ester, Butyl heptylate, n-Butyl heptanoate, n-Butyl n-heptanoate, FEMA No. 2199, UNII-0Y61V5656M, EINECS 226-707-6, NSC 23048, NSC-23048, 0Y61V5656M, AI3-30738, BUTYL HEPTANOATE [FHFI], DTXSID9063906, FEMA 2199, BUTYL HEPTANOATE [USP-RS], BUTYL HEPTANOATE (USP-RS), Heptanoic acid butyl ester, butyl enanthate, Butyl heptanoic acid, Butyl heptanoate, >=98%, SCHEMBL131585, DTXCID8041743, CHEBI:179385, NSC23048, LMFA07010794, AKOS017417000, AS-84714, DB-254124, NS00022349, E77790, Q27237336, Butyl heptanoate, United States Pharmacopeia (USP) Reference Standard, 226-707-6 |
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| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Butyl heptanoate is a flavouring agent used in imitation fruit and beet flavouring. It is found in apples. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl heptanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPQSPODHFDGVAC-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.152 |
| Rotatable Bond Count | 9.0 |
| State | Liquid |
| Logd | 3.639 |
| Synonyms | Butyl heptanoate, Butyl heptoate, Butyl heptylate, FEMA 2199, Heptanoic acid, butyl ester, N-butyl heptanoate, N-butyl n-heptanoate, Butyl heptanoic acid, N-Butyl heptanoate, N-Butyl N-heptanoate |
| Compound Name | Butyl heptanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.7950289999999987 |
| Inchi | InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3 |
| Smiles | CCCCCCC(=O)OCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients